CID 45275210

1-(4-hydroxyphenyl)heptane-1,3-dione

Structural Information

Molecular Formula
C13H16O3
SMILES
CCCCC(=O)CC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C13H16O3/c1-2-3-4-12(15)9-13(16)10-5-7-11(14)8-6-10/h5-8,14H,2-4,9H2,1H3
InChIKey
MHYVQMDOLKHZHY-UHFFFAOYSA-N
Compound name
1-(4-hydroxyphenyl)heptane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

220.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 149.7
[M+Na]+ 243.09916 155.9
[M-H]- 219.10266 151.7
[M+NH4]+ 238.14376 167.3
[M+K]+ 259.07310 153.4
[M+H-H2O]+ 203.10720 143.7
[M+HCOO]- 265.10814 170.5
[M+CH3COO]- 279.12379 187.9
[M+Na-2H]- 241.08461 152.1
[M]+ 220.10939 151.2
[M]- 220.11049 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe